data_18236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and sidechain 13C, 15N, and 1H assignments of cruzain in complex with K777 ; _BMRB_accession_number 18236 _BMRB_flat_file_name bmr18236.str _Entry_type original _Submission_date 2012-02-01 _Accession_date 2012-02-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '13C, 15N, 1H shifts; protein was uniformly 13C/15N/2H-labeled; ligand is unlabeled' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Gregory M. . 2 Balouch Eamon . . 3 Craik Charles S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 631 "15N chemical shifts" 182 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mapping inhibitor binding modes on an active cysteine protease via nuclear magnetic resonance spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23181936 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Gregory M. . 2 Balouch Eaman . . 3 Goetz David H. . 4 Lazic Ana . . 5 McKerrow James H. . 6 Craik Charles S. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10087 _Page_last 10098 _Year 2012 _Details . loop_ _Keyword 'chemical shift assignments' 'cysteine protease' 'small-molecule ligand' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cruzain _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cruzain $cruzain D1R $D1R stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'inhibited cysteine protease' stop_ _Database_query_date . _Details 'protein-ligand complex; ligand is unlabeled' save_ ######################## # Monomeric polymers # ######################## save_cruzain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cruzain _Molecular_mass 22703.2 _Mol_thiol_state 'disulfide and other bound' loop_ _Biological_function 'cysteine protease' stop_ _Details 'Cys25 thiol is covalently bound to inhibitor; Cys36 thiol is free; all others are disulfide bound.' ############################## # Polymer residue sequence # ############################## _Residue_count 215 _Mol_residue_sequence ; APAAVDWRARGAVTAVKDQG QCGSCWAFSAIGNVECQWFL AGHPLTNLSEQMLVSCDKTD SGCSGGLMNNAFEWIVQENN GAVYTEDSYPYASGEGISPP CTTSGHTVGATITGHVELPQ DEAQIAAWLAVNGPVAVAVD ASSWMTYTGGVMTSCVSEQL DHGVLLVGYNDSAAVPYWII KNSWTTQWGEEGYIRIAKGS NQCLVKEEASSAVVG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 ALA 4 ALA 5 VAL 6 ASP 7 TRP 8 ARG 9 ALA 10 ARG 11 GLY 12 ALA 13 VAL 14 THR 15 ALA 16 VAL 17 LYS 18 ASP 19 GLN 20 GLY 21 GLN 22 CYS 23 GLY 24 SER 25 CYS 26 TRP 27 ALA 28 PHE 29 SER 30 ALA 31 ILE 32 GLY 33 ASN 34 VAL 35 GLU 36 CYS 37 GLN 38 TRP 39 PHE 40 LEU 41 ALA 42 GLY 43 HIS 44 PRO 45 LEU 46 THR 47 ASN 48 LEU 49 SER 50 GLU 51 GLN 52 MET 53 LEU 54 VAL 55 SER 56 CYS 57 ASP 58 LYS 59 THR 60 ASP 61 SER 62 GLY 63 CYS 64 SER 65 GLY 66 GLY 67 LEU 68 MET 69 ASN 70 ASN 71 ALA 72 PHE 73 GLU 74 TRP 75 ILE 76 VAL 77 GLN 78 GLU 79 ASN 80 ASN 81 GLY 82 ALA 83 VAL 84 TYR 85 THR 86 GLU 87 ASP 88 SER 89 TYR 90 PRO 91 TYR 92 ALA 93 SER 94 GLY 95 GLU 96 GLY 97 ILE 98 SER 99 PRO 100 PRO 101 CYS 102 THR 103 THR 104 SER 105 GLY 106 HIS 107 THR 108 VAL 109 GLY 110 ALA 111 THR 112 ILE 113 THR 114 GLY 115 HIS 116 VAL 117 GLU 118 LEU 119 PRO 120 GLN 121 ASP 122 GLU 123 ALA 124 GLN 125 ILE 126 ALA 127 ALA 128 TRP 129 LEU 130 ALA 131 VAL 132 ASN 133 GLY 134 PRO 135 VAL 136 ALA 137 VAL 138 ALA 139 VAL 140 ASP 141 ALA 142 SER 143 SER 144 TRP 145 MET 146 THR 147 TYR 148 THR 149 GLY 150 GLY 151 VAL 152 MET 153 THR 154 SER 155 CYS 156 VAL 157 SER 158 GLU 159 GLN 160 LEU 161 ASP 162 HIS 163 GLY 164 VAL 165 LEU 166 LEU 167 VAL 168 GLY 169 TYR 170 ASN 171 ASP 172 SER 173 ALA 174 ALA 175 VAL 176 PRO 177 TYR 178 TRP 179 ILE 180 ILE 181 LYS 182 ASN 183 SER 184 TRP 185 THR 186 THR 187 GLN 188 TRP 189 GLY 190 GLU 191 GLU 192 GLY 193 TYR 194 ILE 195 ARG 196 ILE 197 ALA 198 LYS 199 GLY 200 SER 201 ASN 202 GLN 203 CYS 204 LEU 205 VAL 206 LYS 207 GLU 208 GLU 209 ALA 210 SER 211 SER 212 ALA 213 VAL 214 VAL 215 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1AIM "Cruzain Inhibited By Benzoyl-Tyrosine-Alanine-Fluoromethylketone" 100.00 215 99.53 99.53 2.37e-153 PDB 1EWL "Crystal Structure Of Cruzain Bound To Wrr-99" 100.00 215 100.00 100.00 2.75e-154 PDB 1EWM "The Cysteine Protease Cruzain Bound To Wrr-112" 100.00 215 100.00 100.00 2.75e-154 PDB 1EWO "The Cysteine Protease Cruzain Bound To Wrr-204" 100.00 215 100.00 100.00 2.75e-154 PDB 1EWP "Cruzain Bound To Mor-Leu-Hpq" 100.00 215 100.00 100.00 2.75e-154 PDB 1F29 "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (I)" 100.00 215 100.00 100.00 2.75e-154 PDB 1F2A "Crystal Structure Analysis Of Cruzain Bound To A Vinyl Sulfone Derived Inhibitor (Ii)" 100.00 215 100.00 100.00 2.75e-154 PDB 1F2B "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Iii)" 100.00 215 100.00 100.00 2.75e-154 PDB 1F2C "Crystal Structure Analysis Of Cryzain Bound To Vinyl Sulfone Derived Inhibitor (Iv)" 100.00 215 100.00 100.00 2.75e-154 PDB 1ME3 "High Resolution Crystal Structure Analysis Of Cruzain Non- Covalently Bound To A Hydroxymethyl Ketone Inhibitor (Ii)" 100.00 215 100.00 100.00 2.75e-154 PDB 1ME4 "High Resolution Crystal Structure Analysis Of Cruzain Non-Covalently Bound To A Hydroxymethyl Ketone Inhibitor (I)" 100.00 215 100.00 100.00 2.75e-154 PDB 1U9Q "Crystal Structure Of Cruzain Bound To An Alpha-Ketoester" 100.00 215 100.00 100.00 2.75e-154 PDB 2AIM "Cruzain Inhibited With Benzoyl-Arginine-Alanine-Fluoromethylketone" 100.00 215 100.00 100.00 2.75e-154 PDB 2OZ2 "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (K11777)" 100.00 215 100.00 100.00 2.75e-154 PDB 3HD3 "High Resolution Crystal Structure Of Cruzain Bound To The Vinyl Sulfone Inhibitor Smdc-256047" 100.00 215 99.07 99.53 9.10e-153 PDB 3I06 "Crystal Structure Of Cruzain Covalently Bound To A Purine Nitrile" 100.00 215 100.00 100.00 2.75e-154 PDB 3IUT "The Crystal Structure Of Cruzain In Complex With A Tetrafluorophenoxymethyl Ketone Inhibitor" 100.00 221 99.07 99.53 8.96e-153 PDB 3KKU "Cruzain In Complex With A Non-Covalent Ligand" 100.00 215 100.00 100.00 2.75e-154 PDB 3LXS "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Derived Inhibitor (Wrr483)" 100.00 215 100.00 100.00 2.75e-154 PDB 4KLB "Crystal Structure Of Cruzain In Complex With The Non-covalent Inhibitor Nequimed176" 100.00 215 100.00 100.00 2.75e-154 PDB 4PI3 "Crystal Structure Analysis Of Cruzain Bound To Vinyl Sulfone Analog Of Wrr-483 (wrr-666)" 100.00 216 100.00 100.00 4.27e-154 PDB 4QH6 "Crystal Structure Of Cruzain With Nitrile Inhibitor N-(2-aminoethyl)- Nalpha-benzoyl-l-phenylalaninamide" 100.00 215 100.00 100.00 2.75e-154 PDB 4W5B "Crystal Structure Analysis Of Cruzain With Fragment 1 (n-(1h- Benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)" 100.00 215 99.53 99.53 5.27e-153 PDB 4W5C "Crystal Structure Analysis Of Cruzain With Three Fragments: 1 (n-(1h- Benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), " 100.00 216 99.53 99.53 5.46e-153 PDB 4XUI "Crystal Structure Analysis Of Cruzain Bound To The No-covalent Analog Of Wrr-483 (wrr-669)" 100.00 216 100.00 100.00 4.27e-154 DBJ BAA96735 "cruzipain [Trypanosoma cruzi]" 66.98 144 99.31 99.31 1.44e-98 DBJ BAA96736 "cruzipain [Trypanosoma cruzi]" 66.98 144 99.31 99.31 9.43e-98 DBJ BAA96737 "cruzipain, partial [Trypanosoma cruzi]" 66.98 144 99.31 99.31 1.44e-98 GB AAA30181 "cruzain [Trypanosoma cruzi]" 100.00 467 100.00 100.00 4.91e-154 GB AAB41118 "cruzipain [Trypanosoma cruzi]" 98.60 383 98.58 99.53 6.14e-152 GB AAB41119 "cruzipain [Trypanosoma cruzi]" 100.00 467 98.60 99.53 3.44e-152 GB AAC00067 "cysteine protease [Trypanosoma cruzi]" 100.00 471 98.14 98.60 8.89e-148 GB AAF75546 "cruzipain [Trypanosoma cruzi]" 100.00 467 97.67 98.60 1.88e-149 REF XP_804236 "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" 83.72 247 97.22 98.33 6.06e-123 REF XP_805951 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 98.60 426 99.53 99.53 1.70e-151 REF XP_818578 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 100.00 467 100.00 100.00 6.96e-154 REF XP_818579 "cruzipain precursor [Trypanosoma cruzi strain CL Brener]" 100.00 467 99.53 99.53 4.49e-153 REF XP_820174 "cysteine peptidase [Trypanosoma cruzi strain CL Brener]" 100.00 467 98.60 99.07 3.50e-151 SP P25779 "RecName: Full=Cruzipain; AltName: Full=Cruzaine; AltName: Full=Major cysteine proteinase; Flags: Precursor" 100.00 467 100.00 100.00 4.91e-154 stop_ save_ ############# # Ligands # ############# save_D1R _Saveframe_category ligand _Mol_type non-polymer _Name_common "D1R (NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE)" _BMRB_code . _PDB_code D1R _Molecular_mass 576.749 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:49:21 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C39 C39 C . 0 . ? C40 C40 C . 0 . ? N4 N4 N . 0 . ? C33 C33 C . 0 . ? C49 C49 C . 0 . ? C48 C48 C . 0 . ? N3 N3 N . 0 . ? C8 C8 C . 0 . ? O2 O2 O . 0 . ? N1 N1 N . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? O3 O3 O . 0 . ? N2 N2 N . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? S1 S1 S . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? CAB CAB C . 0 . ? CAA CAA C . 0 . ? CAC CAC C . 0 . ? CAE CAE C . 0 . ? CAF CAF C . 0 . ? CAD CAD C . 0 . ? H391 H391 H . 0 . ? H392 H392 H . 0 . ? H401 H401 H . 0 . ? H402 H402 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H333 H333 H . 0 . ? H491 H491 H . 0 . ? H492 H492 H . 0 . ? H481 H481 H . 0 . ? H482 H482 H . 0 . ? HN1 HN1 H . 0 . ? H9 H9 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN2 HN2 H . 0 . ? H18 H18 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H271 H271 H . 0 . ? H272 H272 H . 0 . ? H281 H281 H . 0 . ? H282 H282 H . 0 . ? HAA HAA H . 0 . ? HAC HAC H . 0 . ? HAE HAE H . 0 . ? HAF HAF H . 0 . ? HAD HAD H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C39 C40 ? ? SING C39 N3 ? ? SING C39 H391 ? ? SING C39 H392 ? ? SING C40 N4 ? ? SING C40 H401 ? ? SING C40 H402 ? ? SING N4 C33 ? ? SING N4 C49 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C33 H333 ? ? SING C49 C48 ? ? SING C49 H491 ? ? SING C49 H492 ? ? SING C48 N3 ? ? SING C48 H481 ? ? SING C48 H482 ? ? SING N3 C8 ? ? SING C8 N1 ? ? DOUB C8 O2 ? ? SING N1 C9 ? ? SING N1 HN1 ? ? SING C9 C17 ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? DOUB C11 C16 ? ? DOUB C12 C13 ? ? SING C12 H12 ? ? SING C13 C14 ? ? SING C13 H13 ? ? DOUB C14 C15 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C17 O3 ? ? SING C17 N2 ? ? SING N2 C18 ? ? SING N2 HN2 ? ? SING C18 C19 ? ? SING C18 C27 ? ? SING C18 H18 ? ? SING C19 C20 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 C21 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 C22 ? ? DOUB C21 C26 ? ? DOUB C22 C23 ? ? SING C22 H22 ? ? SING C23 C24 ? ? SING C23 H23 ? ? DOUB C24 C25 ? ? SING C24 H24 ? ? SING C25 C26 ? ? SING C25 H25 ? ? SING C26 H26 ? ? SING C27 C28 ? ? SING C27 H271 ? ? SING C27 H272 ? ? SING C28 S1 ? ? SING C28 H281 ? ? SING C28 H282 ? ? DOUB S1 O4 ? ? DOUB S1 O5 ? ? SING S1 CAB ? ? DOUB CAB CAA ? ? SING CAB CAD ? ? SING CAA CAC ? ? SING CAA HAA ? ? DOUB CAC CAE ? ? SING CAC HAC ? ? SING CAE CAF ? ? SING CAE HAE ? ? DOUB CAF CAD ? ? SING CAF HAF ? ? SING CAD HAD ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $cruzain 'Trypanosoma cruzi' 5693 Eukaryota . Trypanosoma cruzi 'catalytic domain of cruzain' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $cruzain 'recombinant technology' . Escherichia coli 'BL21 DE3 RIL' pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'uniform 13C/15N/2H-labeled cruzain; unlabeled K777' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cruzain 500 uM '[U-13C; U-15N; U-2H]' $D1R 500 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'uniform 15N/1H-labeled cruzain; unlabeled K777' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cruzain 500 uM [U-15N] $D1R 500 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryo-probe equipped' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM potassium phosphate, no salt, 1 mM DTT, 10% D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.02 . M pH 5.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details '13C and 15N shifts not corrected for 2H-effects' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D HN(CO)CACB' '3D CC(CO)NH' '3D HNCO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name cruzain _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO C C 177.208 0.000 1 2 2 2 PRO CA C 61.841 0.015 1 3 2 2 PRO CB C 31.108 0.083 1 4 2 2 PRO CG C 26.688 0.000 1 5 2 2 PRO CD C 49.414 0.000 1 6 3 3 ALA H H 8.905 0.004 1 7 3 3 ALA C C 175.185 0.000 1 8 3 3 ALA CA C 54.064 0.029 1 9 3 3 ALA CB C 17.732 0.022 1 10 3 3 ALA N N 126.524 0.019 1 11 4 4 ALA H H 7.190 0.002 1 12 4 4 ALA C C 175.352 0.000 1 13 4 4 ALA CA C 51.170 0.036 1 14 4 4 ALA CB C 19.991 0.010 1 15 4 4 ALA N N 114.228 0.020 1 16 5 5 VAL H H 7.501 0.002 1 17 5 5 VAL C C 173.152 0.000 1 18 5 5 VAL CA C 60.786 0.050 1 19 5 5 VAL CB C 35.255 0.044 1 20 5 5 VAL CG1 C 21.273 0.000 2 21 5 5 VAL CG2 C 19.803 0.000 2 22 5 5 VAL N N 119.499 0.020 1 23 6 6 ASP H H 8.209 0.002 1 24 6 6 ASP C C 177.251 0.000 1 25 6 6 ASP CA C 52.843 0.022 1 26 6 6 ASP CB C 40.090 0.078 1 27 6 6 ASP N N 122.983 0.022 1 28 7 7 TRP H H 8.679 0.003 1 29 7 7 TRP HE1 H 9.822 0.002 9 30 7 7 TRP C C 178.425 0.000 1 31 7 7 TRP CA C 60.499 0.033 1 32 7 7 TRP CB C 28.230 0.030 1 33 7 7 TRP N N 123.594 0.043 1 34 7 7 TRP NE1 N 126.001 0.008 9 35 8 8 ARG H H 8.617 0.002 1 36 8 8 ARG HE H 8.213 0.005 1 37 8 8 ARG C C 180.468 0.000 1 38 8 8 ARG CA C 58.113 0.015 1 39 8 8 ARG CB C 28.646 0.210 1 40 8 8 ARG CG C 24.302 0.071 1 41 8 8 ARG CD C 42.258 0.021 1 42 8 8 ARG CZ C 159.157 0.000 1 43 8 8 ARG N N 118.833 0.036 1 44 8 8 ARG NE N 81.660 0.081 1 45 9 9 ALA H H 7.204 0.003 1 46 9 9 ALA C C 178.087 0.000 1 47 9 9 ALA CA C 53.246 0.106 1 48 9 9 ALA CB C 17.164 0.023 1 49 9 9 ALA N N 120.248 0.039 1 50 10 10 ARG H H 6.879 0.001 1 51 10 10 ARG HE H 7.231 0.001 1 52 10 10 ARG C C 176.173 0.000 1 53 10 10 ARG CA C 54.010 0.029 1 54 10 10 ARG CB C 29.980 0.017 1 55 10 10 ARG CG C 25.403 0.047 1 56 10 10 ARG CD C 41.746 0.016 1 57 10 10 ARG CZ C 159.268 0.000 1 58 10 10 ARG N N 114.180 0.018 1 59 10 10 ARG NE N 82.919 0.038 1 60 11 11 GLY H H 7.601 0.001 1 61 11 11 GLY C C 172.938 0.000 1 62 11 11 GLY CA C 45.347 0.007 1 63 11 11 GLY N N 106.625 0.022 1 64 12 12 ALA H H 6.678 0.002 1 65 12 12 ALA C C 173.943 0.000 1 66 12 12 ALA CA C 51.255 0.121 1 67 12 12 ALA CB C 21.163 0.026 1 68 12 12 ALA N N 113.453 0.018 1 69 13 13 VAL H H 7.644 0.002 1 70 13 13 VAL C C 176.348 0.000 1 71 13 13 VAL CA C 60.867 0.044 1 72 13 13 VAL CB C 33.566 0.005 1 73 13 13 VAL CG1 C 21.098 0.000 2 74 13 13 VAL CG2 C 20.221 0.000 2 75 13 13 VAL N N 114.539 0.032 1 76 14 14 THR H H 8.140 0.004 1 77 14 14 THR C C 175.457 0.000 1 78 14 14 THR CA C 61.510 0.038 1 79 14 14 THR CB C 70.478 0.009 1 80 14 14 THR CG2 C 20.656 0.000 1 81 14 14 THR N N 117.534 0.026 1 82 15 15 ALA H H 8.429 0.002 1 83 15 15 ALA C C 177.761 0.000 1 84 15 15 ALA CA C 52.223 0.026 1 85 15 15 ALA CB C 18.296 0.014 1 86 15 15 ALA N N 121.888 0.030 1 87 16 16 VAL H H 8.349 0.001 1 88 16 16 VAL C C 176.023 0.000 1 89 16 16 VAL CA C 63.456 0.015 1 90 16 16 VAL CB C 31.150 0.010 1 91 16 16 VAL CG1 C 20.651 0.000 2 92 16 16 VAL CG2 C 20.651 0.000 2 93 16 16 VAL N N 121.790 0.034 1 94 17 17 LYS H H 9.430 0.005 1 95 17 17 LYS C C 173.497 0.000 1 96 17 17 LYS CA C 55.140 0.016 1 97 17 17 LYS CB C 34.729 0.007 1 98 17 17 LYS CG C 25.274 0.000 4 99 17 17 LYS CD C 25.274 0.000 4 100 17 17 LYS CE C 41.109 0.000 1 101 17 17 LYS N N 130.547 0.036 1 102 18 18 ASP H H 7.124 0.003 1 103 18 18 ASP C C 176.034 0.000 1 104 18 18 ASP CA C 51.296 0.036 1 105 18 18 ASP CB C 42.923 0.159 1 106 18 18 ASP N N 113.831 0.021 1 107 19 19 GLN H H 8.089 0.007 1 108 19 19 GLN C C 178.743 0.000 1 109 19 19 GLN CA C 55.779 0.011 1 110 19 19 GLN CB C 29.437 0.015 1 111 19 19 GLN CG C 32.919 0.000 1 112 19 19 GLN N N 123.178 0.038 1 113 20 20 GLY H H 8.678 0.002 1 114 20 20 GLY C C 174.765 0.000 1 115 20 20 GLY CA C 45.841 0.009 1 116 20 20 GLY N N 111.421 0.034 1 117 21 21 GLN H H 8.883 0.005 1 118 21 21 GLN HE21 H 7.514 0.003 2 119 21 21 GLN HE22 H 6.732 0.004 2 120 21 21 GLN C C 174.493 0.000 1 121 21 21 GLN CA C 54.648 0.023 1 122 21 21 GLN CB C 27.128 0.015 1 123 21 21 GLN CG C 33.410 0.072 1 124 21 21 GLN CD C 180.391 0.004 1 125 21 21 GLN N N 123.160 0.037 1 126 21 21 GLN NE2 N 112.236 0.234 1 127 22 22 CYS H H 7.074 0.004 1 128 22 22 CYS C C 174.926 0.000 1 129 22 22 CYS CA C 54.680 0.009 1 130 22 22 CYS CB C 45.545 0.074 1 131 22 22 CYS N N 117.245 0.015 1 132 23 23 GLY H H 8.620 0.002 1 133 23 23 GLY C C 174.350 0.000 1 134 23 23 GLY CA C 47.866 0.039 1 135 23 23 GLY N N 121.070 0.043 1 136 24 24 SER H H 8.692 0.006 1 137 24 24 SER C C 176.009 0.000 1 138 24 24 SER CA C 55.873 0.000 1 139 24 24 SER CB C 62.124 0.000 1 140 24 24 SER N N 111.931 0.049 1 141 25 25 CYS H H 7.135 0.002 1 142 25 25 CYS C C 172.428 0.000 1 143 25 25 CYS CA C 59.260 0.024 1 144 25 25 CYS CB C 35.420 0.028 1 145 25 25 CYS N N 120.393 0.028 1 146 26 26 TRP H H 7.111 0.002 1 147 26 26 TRP C C 174.589 0.000 1 148 26 26 TRP CA C 56.461 0.073 1 149 26 26 TRP CB C 27.117 0.015 1 150 26 26 TRP N N 120.810 0.024 1 151 27 27 ALA H H 5.979 0.005 1 152 27 27 ALA CA C 53.052 0.000 1 153 27 27 ALA CB C 16.402 0.000 1 154 27 27 ALA N N 124.906 0.028 1 155 36 36 CYS H H 7.910 0.000 1 156 36 36 CYS N N 116.900 0.000 1 157 40 40 LEU C C 177.320 0.000 1 158 40 40 LEU CA C 56.277 0.008 1 159 40 40 LEU CB C 39.819 0.032 1 160 41 41 ALA H H 7.344 0.003 1 161 41 41 ALA C C 175.892 0.000 1 162 41 41 ALA CA C 51.510 0.150 1 163 41 41 ALA CB C 17.757 0.037 1 164 41 41 ALA N N 120.953 0.060 1 165 42 42 GLY H H 7.706 0.003 1 166 42 42 GLY C C 172.908 0.000 1 167 42 42 GLY CA C 44.698 0.024 1 168 42 42 GLY N N 106.205 0.024 1 169 43 43 HIS H H 6.843 0.002 1 170 43 43 HIS CA C 52.179 0.000 1 171 43 43 HIS CB C 27.644 0.000 1 172 43 43 HIS N N 117.955 0.013 1 173 44 44 PRO C C 177.179 0.000 1 174 44 44 PRO CA C 62.552 0.062 1 175 44 44 PRO CB C 31.088 0.047 1 176 45 45 LEU H H 9.084 0.001 1 177 45 45 LEU C C 176.804 0.000 1 178 45 45 LEU CA C 56.958 0.008 1 179 45 45 LEU CB C 39.985 0.004 1 180 45 45 LEU N N 124.873 0.018 1 181 46 46 THR H H 9.453 0.002 1 182 46 46 THR C C 172.542 0.000 1 183 46 46 THR CA C 61.501 0.046 1 184 46 46 THR CB C 71.666 0.004 1 185 46 46 THR CG2 C 19.067 0.000 1 186 46 46 THR N N 127.437 0.012 1 187 47 47 ASN H H 9.026 0.002 1 188 47 47 ASN HD21 H 7.735 0.005 2 189 47 47 ASN HD22 H 6.949 0.004 2 190 47 47 ASN C C 176.226 0.000 1 191 47 47 ASN CA C 52.961 0.092 1 192 47 47 ASN CB C 37.650 0.030 1 193 47 47 ASN CG C 176.334 0.006 1 194 47 47 ASN N N 125.526 0.025 1 195 47 47 ASN ND2 N 112.840 0.216 1 196 48 48 LEU H H 10.976 0.010 1 197 48 48 LEU CA C 53.951 0.000 1 198 48 48 LEU CB C 42.170 0.000 1 199 48 48 LEU N N 131.336 0.050 1 200 49 49 SER C C 174.382 0.000 1 201 49 49 SER CA C 57.026 0.030 1 202 49 49 SER CB C 62.819 0.016 1 203 50 50 GLU H H 8.096 0.012 1 204 50 50 GLU C C 180.292 0.000 1 205 50 50 GLU CA C 61.027 0.044 1 206 50 50 GLU CB C 27.649 0.014 1 207 50 50 GLU CG C 34.674 0.000 1 208 50 50 GLU N N 126.003 0.042 1 209 51 51 GLN H H 9.439 0.007 1 210 51 51 GLN C C 175.792 0.000 1 211 51 51 GLN CA C 56.905 0.033 1 212 51 51 GLN CB C 28.274 0.025 1 213 51 51 GLN CG C 33.484 0.000 1 214 51 51 GLN N N 121.200 0.018 1 215 52 52 MET H H 7.409 0.001 1 216 52 52 MET HE H 2.264 0.000 1 217 52 52 MET C C 177.431 0.000 1 218 52 52 MET CA C 58.223 0.048 1 219 52 52 MET CB C 31.747 0.010 1 220 52 52 MET CG C 30.506 0.000 1 221 52 52 MET CE C 18.465 0.000 1 222 52 52 MET N N 115.576 0.021 1 223 53 53 LEU H H 6.350 0.004 1 224 53 53 LEU C C 178.323 0.000 1 225 53 53 LEU CA C 55.729 0.025 1 226 53 53 LEU CB C 41.213 0.039 1 227 53 53 LEU CD1 C 25.281 0.000 2 228 53 53 LEU CD2 C 25.281 0.000 2 229 53 53 LEU N N 114.332 0.058 1 230 54 54 VAL H H 7.835 0.007 1 231 54 54 VAL C C 177.768 0.000 1 232 54 54 VAL CA C 66.901 0.033 1 233 54 54 VAL CB C 30.634 0.016 1 234 54 54 VAL CG1 C 22.633 0.000 2 235 54 54 VAL CG2 C 20.685 0.000 2 236 54 54 VAL N N 118.733 0.066 1 237 55 55 SER H H 8.693 0.003 1 238 55 55 SER C C 175.265 0.000 1 239 55 55 SER CA C 62.371 0.062 1 240 55 55 SER CB C 64.046 0.078 1 241 55 55 SER N N 109.578 0.044 1 242 56 56 CYS H H 7.305 0.002 1 243 56 56 CYS C C 173.705 0.000 1 244 56 56 CYS CA C 55.869 0.018 1 245 56 56 CYS CB C 45.560 0.073 1 246 56 56 CYS N N 114.261 0.031 1 247 57 57 ASP H H 7.145 0.003 1 248 57 57 ASP C C 176.361 0.000 1 249 57 57 ASP CA C 51.110 0.036 1 250 57 57 ASP CB C 37.313 0.038 1 251 57 57 ASP N N 116.093 0.026 1 252 58 58 LYS H H 7.327 0.004 1 253 58 58 LYS C C 177.415 0.000 1 254 58 58 LYS CA C 55.670 0.011 1 255 58 58 LYS CB C 29.552 0.003 1 256 58 58 LYS CG C 23.140 0.000 1 257 58 58 LYS CD C 27.168 0.000 1 258 58 58 LYS N N 125.069 0.030 1 259 59 59 THR H H 8.190 0.002 1 260 59 59 THR C C 173.723 0.000 1 261 59 59 THR CA C 62.691 0.075 1 262 59 59 THR CB C 68.066 0.023 1 263 59 59 THR CG2 C 21.808 0.000 1 264 59 59 THR N N 113.614 0.020 1 265 60 60 ASP H H 6.859 0.001 1 266 60 60 ASP C C 173.322 0.000 1 267 60 60 ASP CA C 53.250 0.070 1 268 60 60 ASP CB C 42.190 0.053 1 269 60 60 ASP N N 121.810 0.022 1 270 61 61 SER H H 7.564 0.002 1 271 61 61 SER C C 176.772 0.000 1 272 61 61 SER CA C 56.171 0.047 1 273 61 61 SER CB C 62.741 0.025 1 274 61 61 SER N N 111.284 0.026 1 275 62 62 GLY H H 8.614 0.002 1 276 62 62 GLY C C 176.212 0.000 1 277 62 62 GLY CA C 48.099 0.030 1 278 62 62 GLY N N 111.010 0.013 1 279 63 63 CYS H H 9.562 0.002 1 280 63 63 CYS C C 175.472 0.000 1 281 63 63 CYS CA C 54.839 0.067 1 282 63 63 CYS CB C 39.384 0.016 1 283 63 63 CYS N N 123.629 0.026 1 284 64 64 SER H H 8.794 0.005 1 285 64 64 SER C C 172.702 0.000 1 286 64 64 SER CA C 58.051 0.010 1 287 64 64 SER CB C 62.138 0.054 1 288 64 64 SER N N 114.724 0.029 1 289 65 65 GLY H H 7.007 0.003 1 290 65 65 GLY C C 171.873 0.000 1 291 65 65 GLY CA C 44.239 0.076 1 292 65 65 GLY N N 106.477 0.018 1 293 66 66 GLY H H 7.962 0.002 1 294 66 66 GLY C C 170.547 0.000 1 295 66 66 GLY CA C 44.475 0.101 1 296 66 66 GLY N N 104.973 0.008 1 297 67 67 LEU H H 7.590 0.005 1 298 67 67 LEU C C 176.029 0.000 1 299 67 67 LEU CA C 53.026 0.009 1 300 67 67 LEU CB C 43.616 0.101 1 301 67 67 LEU CD1 C 25.274 0.000 2 302 67 67 LEU CD2 C 22.308 0.000 2 303 67 67 LEU N N 117.517 0.011 1 304 68 68 MET H H 8.573 0.007 1 305 68 68 MET HE H 2.129 0.000 1 306 68 68 MET C C 176.129 0.000 1 307 68 68 MET CA C 63.395 0.044 1 308 68 68 MET CB C 26.953 0.004 1 309 68 68 MET CG C 33.550 0.000 1 310 68 68 MET CE C 16.881 0.000 1 311 68 68 MET N N 125.505 0.028 1 312 69 69 ASN H H 9.032 0.009 1 313 69 69 ASN HD21 H 7.319 0.001 2 314 69 69 ASN HD22 H 7.266 0.009 2 315 69 69 ASN C C 177.788 0.000 1 316 69 69 ASN CA C 55.838 0.058 1 317 69 69 ASN CB C 36.575 0.105 1 318 69 69 ASN CG C 175.218 0.015 1 319 69 69 ASN N N 114.356 0.038 1 320 69 69 ASN ND2 N 112.380 0.225 1 321 70 70 ASN H H 6.255 0.004 1 322 70 70 ASN HD21 H 6.727 0.017 2 323 70 70 ASN HD22 H 6.693 0.002 2 324 70 70 ASN C C 177.656 0.000 1 325 70 70 ASN CA C 54.613 0.029 1 326 70 70 ASN CB C 37.393 0.118 1 327 70 70 ASN CG C 176.580 0.015 1 328 70 70 ASN N N 116.889 0.020 1 329 70 70 ASN ND2 N 109.591 0.241 1 330 71 71 ALA H H 7.712 0.004 1 331 71 71 ALA C C 179.843 0.000 1 332 71 71 ALA CA C 54.509 0.094 1 333 71 71 ALA CB C 17.077 0.038 1 334 71 71 ALA N N 125.366 0.035 1 335 72 72 PHE H H 8.069 0.004 1 336 72 72 PHE C C 179.209 0.000 1 337 72 72 PHE CA C 58.445 0.083 1 338 72 72 PHE CB C 37.651 0.061 1 339 72 72 PHE N N 113.788 0.047 1 340 73 73 GLU H H 7.575 0.006 1 341 73 73 GLU C C 177.258 0.000 1 342 73 73 GLU CA C 58.688 0.012 1 343 73 73 GLU CB C 27.891 0.392 1 344 73 73 GLU CG C 34.649 0.000 1 345 73 73 GLU N N 118.598 0.068 1 346 74 74 TRP H H 8.924 0.006 1 347 74 74 TRP CA C 62.743 0.000 1 348 74 74 TRP CB C 25.316 0.000 1 349 74 74 TRP N N 122.206 0.012 1 350 76 76 VAL C C 176.768 0.000 1 351 76 76 VAL CA C 66.668 0.030 1 352 76 76 VAL CB C 31.831 0.055 1 353 76 76 VAL CG1 C 21.880 0.000 2 354 76 76 VAL CG2 C 20.203 0.000 2 355 77 77 GLN H H 8.972 0.003 1 356 77 77 GLN HE21 H 7.594 0.007 2 357 77 77 GLN HE22 H 6.851 0.003 2 358 77 77 GLN C C 178.094 0.000 1 359 77 77 GLN CA C 57.771 0.062 1 360 77 77 GLN CB C 28.239 0.028 1 361 77 77 GLN CG C 33.487 0.098 1 362 77 77 GLN CD C 178.985 0.010 1 363 77 77 GLN N N 115.579 0.050 1 364 77 77 GLN NE2 N 111.753 0.177 1 365 78 78 GLU H H 8.201 0.002 1 366 78 78 GLU C C 176.568 0.000 1 367 78 78 GLU CA C 55.268 0.048 1 368 78 78 GLU CB C 28.475 0.046 1 369 78 78 GLU CG C 35.126 0.000 1 370 78 78 GLU N N 114.438 0.032 1 371 79 79 ASN H H 6.589 0.002 1 372 79 79 ASN C C 177.211 0.000 1 373 79 79 ASN CA C 51.117 0.013 1 374 79 79 ASN CB C 41.580 0.016 1 375 79 79 ASN N N 118.221 0.031 1 376 80 80 ASN H H 8.021 0.004 1 377 80 80 ASN HD21 H 7.473 0.004 2 378 80 80 ASN HD22 H 6.783 0.005 2 379 80 80 ASN C C 174.575 0.000 1 380 80 80 ASN CA C 54.526 0.067 1 381 80 80 ASN CB C 37.019 0.098 1 382 80 80 ASN CG C 178.289 0.012 1 383 80 80 ASN N N 115.690 0.020 1 384 80 80 ASN ND2 N 112.972 0.165 1 385 81 81 GLY H H 8.752 0.004 1 386 81 81 GLY C C 172.018 0.000 1 387 81 81 GLY CA C 45.760 0.040 1 388 81 81 GLY N N 105.838 0.022 1 389 82 82 ALA H H 7.477 0.005 1 390 82 82 ALA C C 176.342 0.000 1 391 82 82 ALA CA C 52.564 0.186 1 392 82 82 ALA CB C 19.564 0.182 1 393 82 82 ALA N N 120.852 0.105 1 394 83 83 VAL H H 8.266 0.005 1 395 83 83 VAL C C 176.250 0.000 1 396 83 83 VAL CA C 60.396 0.016 1 397 83 83 VAL CB C 32.230 0.029 1 398 83 83 VAL N N 117.158 0.049 1 399 84 84 TYR H H 6.824 0.002 1 400 84 84 TYR C C 174.726 0.000 1 401 84 84 TYR CA C 57.220 0.070 1 402 84 84 TYR CB C 38.148 0.076 1 403 84 84 TYR N N 125.992 0.018 1 404 85 85 THR H H 8.690 0.004 1 405 85 85 THR C C 174.632 0.000 1 406 85 85 THR CA C 60.961 0.017 1 407 85 85 THR CB C 68.629 0.018 1 408 85 85 THR CG2 C 21.652 0.000 1 409 85 85 THR N N 108.891 0.045 1 410 86 86 GLU H H 8.693 0.003 1 411 86 86 GLU C C 178.545 0.000 1 412 86 86 GLU CA C 58.546 0.007 1 413 86 86 GLU CB C 28.754 0.002 1 414 86 86 GLU CG C 34.858 0.000 1 415 86 86 GLU N N 125.032 0.036 1 416 87 87 ASP H H 8.517 0.003 1 417 87 87 ASP C C 177.359 0.000 1 418 87 87 ASP CA C 56.214 0.016 1 419 87 87 ASP CB C 39.945 0.014 1 420 87 87 ASP N N 113.288 0.018 1 421 88 88 SER H H 7.494 0.002 1 422 88 88 SER C C 175.163 0.000 1 423 88 88 SER CA C 58.103 0.019 1 424 88 88 SER CB C 64.535 0.040 1 425 88 88 SER N N 109.797 0.010 1 426 89 89 TYR H H 7.836 0.003 1 427 89 89 TYR CA C 54.145 0.000 1 428 89 89 TYR CB C 35.373 0.000 1 429 89 89 TYR N N 127.680 0.025 1 430 90 90 PRO C C 176.357 0.000 1 431 90 90 PRO CA C 63.053 0.033 1 432 90 90 PRO CB C 32.354 0.030 1 433 90 90 PRO CG C 26.027 0.000 1 434 91 91 TYR H H 9.312 0.012 1 435 91 91 TYR C C 177.102 0.000 1 436 91 91 TYR CA C 60.254 0.086 1 437 91 91 TYR CB C 37.218 0.029 1 438 91 91 TYR N N 121.379 0.043 1 439 92 92 ALA H H 8.763 0.003 1 440 92 92 ALA CA C 51.042 0.000 1 441 92 92 ALA CB C 20.108 0.000 1 442 92 92 ALA N N 131.283 0.026 1 443 93 93 SER C C 175.579 0.000 1 444 93 93 SER CA C 57.907 0.023 1 445 93 93 SER CB C 63.674 0.247 1 446 94 94 GLY H H 8.692 0.002 1 447 94 94 GLY C C 175.671 0.000 1 448 94 94 GLY CA C 47.092 0.016 1 449 94 94 GLY N N 109.546 0.062 1 450 95 95 GLU H H 8.312 0.003 1 451 95 95 GLU C C 176.784 0.000 1 452 95 95 GLU CA C 55.761 0.014 1 453 95 95 GLU CB C 27.851 0.057 1 454 95 95 GLU CG C 35.802 0.000 1 455 95 95 GLU N N 117.917 0.014 1 456 96 96 GLY H H 8.266 0.002 1 457 96 96 GLY C C 172.732 0.000 1 458 96 96 GLY CA C 45.009 0.065 1 459 96 96 GLY N N 106.111 0.019 1 460 97 97 ILE H H 7.415 0.001 1 461 97 97 ILE C C 175.440 0.000 1 462 97 97 ILE CA C 58.961 0.037 1 463 97 97 ILE CB C 38.485 0.028 1 464 97 97 ILE CG1 C 25.864 0.000 4 465 97 97 ILE CD1 C 16.473 0.000 1 466 97 97 ILE N N 119.601 0.023 1 467 98 98 SER H H 8.716 0.002 1 468 98 98 SER CA C 53.874 0.000 1 469 98 98 SER CB C 63.377 0.000 1 470 98 98 SER N N 122.101 0.019 1 471 100 100 PRO C C 176.306 0.000 1 472 100 100 PRO CA C 62.151 0.004 1 473 100 100 PRO CB C 31.181 0.010 1 474 100 100 PRO CG C 26.273 0.000 1 475 100 100 PRO CD C 49.963 0.000 1 476 101 101 CYS H H 8.795 0.003 1 477 101 101 CYS C C 174.627 0.000 1 478 101 101 CYS CA C 57.151 0.105 1 479 101 101 CYS CB C 41.694 0.102 1 480 101 101 CYS N N 120.905 0.041 1 481 102 102 THR H H 7.899 0.002 1 482 102 102 THR C C 175.467 0.000 1 483 102 102 THR CA C 58.659 0.015 1 484 102 102 THR CB C 70.377 0.020 1 485 102 102 THR CG2 C 21.206 0.000 1 486 102 102 THR N N 120.984 0.020 1 487 103 103 THR H H 8.600 0.002 1 488 103 103 THR C C 174.705 0.000 1 489 103 103 THR CA C 61.680 0.027 1 490 103 103 THR CB C 68.583 0.009 1 491 103 103 THR CG2 C 21.231 0.000 1 492 103 103 THR N N 114.115 0.032 1 493 104 104 SER H H 7.524 0.002 1 494 104 104 SER C C 173.713 0.000 1 495 104 104 SER CA C 56.902 0.049 1 496 104 104 SER CB C 64.031 0.006 1 497 104 104 SER N N 116.024 0.034 1 498 105 105 GLY H H 8.422 0.001 1 499 105 105 GLY C C 173.924 0.000 1 500 105 105 GLY CA C 45.139 0.028 1 501 105 105 GLY N N 106.923 0.015 1 502 106 106 HIS H H 7.990 0.000 1 503 106 106 HIS C C 172.633 0.000 1 504 106 106 HIS CA C 51.835 0.018 1 505 106 106 HIS CB C 27.748 0.014 1 506 106 106 HIS N N 116.466 0.014 1 507 107 107 THR H H 8.975 0.001 1 508 107 107 THR C C 174.061 0.000 1 509 107 107 THR CA C 61.426 0.027 1 510 107 107 THR CB C 70.891 0.012 1 511 107 107 THR CG2 C 20.725 0.000 1 512 107 107 THR N N 117.571 0.018 1 513 108 108 VAL H H 9.379 0.002 1 514 108 108 VAL C C 175.204 0.000 1 515 108 108 VAL CA C 65.727 0.004 1 516 108 108 VAL CB C 30.961 0.038 1 517 108 108 VAL CG1 C 21.851 0.000 2 518 108 108 VAL CG2 C 20.637 0.000 2 519 108 108 VAL N N 129.414 0.030 1 520 109 109 GLY H H 9.150 0.004 1 521 109 109 GLY C C 170.300 0.000 1 522 109 109 GLY CA C 45.129 0.029 1 523 109 109 GLY N N 115.493 0.032 1 524 110 110 ALA H H 7.315 0.002 1 525 110 110 ALA C C 173.835 0.000 1 526 110 110 ALA CA C 49.943 0.029 1 527 110 110 ALA CB C 21.788 0.029 1 528 110 110 ALA N N 119.194 0.022 1 529 111 111 THR H H 5.904 0.002 1 530 111 111 THR CA C 59.415 0.000 1 531 111 111 THR CB C 71.014 0.000 1 532 111 111 THR N N 111.794 0.029 1 533 112 112 ILE C C 175.585 0.000 1 534 112 112 ILE CA C 58.533 0.018 1 535 112 112 ILE CB C 40.041 0.006 1 536 113 113 THR H H 8.788 0.002 1 537 113 113 THR C C 175.049 0.000 1 538 113 113 THR CA C 60.389 0.062 1 539 113 113 THR CB C 69.311 0.010 1 540 113 113 THR CG2 C 20.685 0.000 1 541 113 113 THR N N 107.868 0.024 1 542 114 114 GLY H H 7.451 0.002 1 543 114 114 GLY C C 171.618 0.000 1 544 114 114 GLY CA C 45.215 0.031 1 545 114 114 GLY N N 107.822 0.019 1 546 115 115 HIS H H 8.636 0.001 1 547 115 115 HIS CA C 55.101 0.000 1 548 115 115 HIS CB C 30.606 0.000 1 549 115 115 HIS N N 115.150 0.025 1 550 116 116 VAL C C 173.851 0.000 1 551 116 116 VAL CA C 58.549 0.003 1 552 116 116 VAL CB C 34.051 0.009 1 553 116 116 VAL CG1 C 19.465 0.000 2 554 116 116 VAL CG2 C 18.246 0.000 2 555 117 117 GLU H H 8.403 0.002 1 556 117 117 GLU C C 175.739 0.000 1 557 117 117 GLU CA C 54.828 0.141 1 558 117 117 GLU CB C 28.236 0.013 1 559 117 117 GLU CG C 35.131 0.000 1 560 117 117 GLU N N 124.189 0.017 1 561 118 118 LEU H H 8.317 0.004 1 562 118 118 LEU CA C 52.769 0.000 1 563 118 118 LEU CB C 39.433 0.000 1 564 118 118 LEU N N 125.521 0.026 1 565 119 119 PRO C C 176.260 0.000 1 566 119 119 PRO CA C 61.655 0.000 1 567 119 119 PRO CB C 32.084 0.202 1 568 119 119 PRO CG C 27.008 0.000 1 569 119 119 PRO CD C 49.825 0.000 1 570 120 120 GLN H H 8.260 0.004 1 571 120 120 GLN HE21 H 8.418 0.002 2 572 120 120 GLN HE22 H 6.854 0.004 2 573 120 120 GLN C C 176.461 0.000 1 574 120 120 GLN CA C 52.860 0.028 1 575 120 120 GLN CB C 25.880 0.045 1 576 120 120 GLN CG C 32.741 0.029 1 577 120 120 GLN CD C 181.480 0.004 1 578 120 120 GLN N N 119.033 0.027 1 579 120 120 GLN NE2 N 115.287 0.188 1 580 121 121 ASP H H 7.923 0.006 1 581 121 121 ASP C C 176.209 0.000 1 582 121 121 ASP CA C 53.388 0.059 1 583 121 121 ASP CB C 43.187 0.151 1 584 121 121 ASP N N 121.335 0.032 1 585 122 122 GLU H H 9.693 0.002 1 586 122 122 GLU C C 177.237 0.000 1 587 122 122 GLU CA C 61.639 0.010 1 588 122 122 GLU CB C 31.124 0.007 1 589 122 122 GLU CG C 40.561 0.000 1 590 122 122 GLU N N 125.841 0.028 1 591 123 123 ALA H H 8.248 0.002 1 592 123 123 ALA C C 181.500 0.000 1 593 123 123 ALA CA C 54.703 0.014 1 594 123 123 ALA CB C 17.107 0.025 1 595 123 123 ALA N N 121.195 0.019 1 596 124 124 GLN H H 8.252 0.003 1 597 124 124 GLN C C 180.011 0.000 1 598 124 124 GLN CA C 58.614 0.039 1 599 124 124 GLN CB C 28.246 0.020 1 600 124 124 GLN CG C 33.899 0.000 1 601 124 124 GLN N N 118.695 0.028 1 602 125 125 ILE H H 8.630 0.005 1 603 125 125 ILE C C 177.416 0.000 1 604 125 125 ILE CA C 65.804 0.054 1 605 125 125 ILE CB C 37.578 0.012 1 606 125 125 ILE N N 122.120 0.046 1 607 126 126 ALA H H 8.366 0.003 1 608 126 126 ALA C C 178.409 0.000 1 609 126 126 ALA CA C 55.600 0.096 1 610 126 126 ALA CB C 17.021 0.030 1 611 126 126 ALA N N 121.587 0.066 1 612 127 127 ALA H H 7.857 0.003 1 613 127 127 ALA C C 180.405 0.000 1 614 127 127 ALA CA C 54.581 0.014 1 615 127 127 ALA CB C 17.351 0.157 1 616 127 127 ALA N N 117.671 0.037 1 617 128 128 TRP H H 8.139 0.004 1 618 128 128 TRP CA C 61.535 0.000 1 619 128 128 TRP N N 119.804 0.048 1 620 130 130 ALA C C 176.996 0.000 1 621 130 130 ALA CA C 55.194 0.021 1 622 130 130 ALA CB C 17.786 0.045 1 623 131 131 VAL H H 6.945 0.003 1 624 131 131 VAL C C 176.477 0.000 1 625 131 131 VAL CA C 62.694 0.096 1 626 131 131 VAL CB C 33.438 0.009 1 627 131 131 VAL CG1 C 20.070 0.000 2 628 131 131 VAL CG2 C 20.070 0.000 2 629 131 131 VAL N N 110.838 0.017 1 630 132 132 ASN H H 8.702 0.004 1 631 132 132 ASN HD21 H 7.635 0.004 2 632 132 132 ASN HD22 H 7.151 0.011 2 633 132 132 ASN CA C 53.139 0.053 1 634 132 132 ASN CB C 37.653 0.045 1 635 132 132 ASN CG C 181.346 0.010 1 636 132 132 ASN N N 114.821 0.033 1 637 132 132 ASN ND2 N 109.150 0.272 1 638 136 136 ALA C C 175.549 0.000 1 639 136 136 ALA CA C 56.348 0.000 1 640 136 136 ALA CB C 17.626 0.036 1 641 137 137 VAL H H 7.712 0.006 1 642 137 137 VAL C C 173.497 0.000 1 643 137 137 VAL CA C 58.614 0.061 1 644 137 137 VAL CB C 34.091 0.015 1 645 137 137 VAL N N 111.691 0.057 1 646 138 138 ALA H H 7.161 0.003 1 647 138 138 ALA CA C 48.619 0.000 1 648 138 138 ALA CB C 22.456 0.000 1 649 138 138 ALA N N 124.881 0.025 1 650 139 139 VAL C C 173.187 0.000 1 651 139 139 VAL CA C 57.499 0.004 1 652 139 139 VAL CB C 35.926 0.024 1 653 139 139 VAL CG1 C 20.775 0.000 2 654 139 139 VAL CG2 C 20.775 0.000 2 655 140 140 ASP H H 8.357 0.004 1 656 140 140 ASP C C 176.130 0.000 1 657 140 140 ASP CA C 53.467 0.031 1 658 140 140 ASP CB C 41.218 0.060 1 659 140 140 ASP N N 120.322 0.077 1 660 141 141 ALA H H 9.320 0.004 1 661 141 141 ALA C C 178.742 0.000 1 662 141 141 ALA CA C 49.361 0.026 1 663 141 141 ALA CB C 20.025 0.060 1 664 141 141 ALA N N 128.533 0.028 1 665 142 142 SER H H 9.356 0.003 1 666 142 142 SER C C 177.421 0.000 1 667 142 142 SER CA C 61.477 0.014 1 668 142 142 SER CB C 62.661 0.064 1 669 142 142 SER N N 122.178 0.032 1 670 143 143 SER H H 9.243 0.006 1 671 143 143 SER C C 175.915 0.000 1 672 143 143 SER CA C 59.135 0.052 1 673 143 143 SER CB C 64.244 0.087 1 674 143 143 SER N N 115.868 0.049 1 675 144 144 TRP H H 8.504 0.003 1 676 144 144 TRP C C 178.640 0.000 1 677 144 144 TRP CA C 58.778 0.037 1 678 144 144 TRP CB C 28.729 0.025 1 679 144 144 TRP N N 121.445 0.059 1 680 145 145 MET H H 8.692 0.003 1 681 145 145 MET HE H 1.653 0.000 1 682 145 145 MET C C 177.966 0.000 1 683 145 145 MET CA C 58.148 0.019 1 684 145 145 MET CB C 29.572 0.027 1 685 145 145 MET CG C 30.727 0.000 1 686 145 145 MET CE C 17.271 0.000 1 687 145 145 MET N N 118.940 0.024 1 688 146 146 THR H H 7.662 0.006 1 689 146 146 THR C C 174.245 0.000 1 690 146 146 THR CA C 60.448 0.054 1 691 146 146 THR CB C 68.572 0.014 1 692 146 146 THR CG2 C 20.573 0.000 1 693 146 146 THR N N 105.305 0.025 1 694 147 147 TYR H H 7.500 0.003 1 695 147 147 TYR C C 175.674 0.000 1 696 147 147 TYR CA C 58.600 0.028 1 697 147 147 TYR CB C 38.076 0.085 1 698 147 147 TYR N N 123.080 0.076 1 699 148 148 THR H H 8.401 0.002 1 700 148 148 THR CA C 59.904 0.000 1 701 148 148 THR CB C 68.908 0.000 1 702 148 148 THR N N 117.403 0.022 1 703 149 149 GLY C C 172.947 0.000 1 704 149 149 GLY CA C 44.066 0.008 1 705 150 150 GLY H H 8.860 0.002 1 706 150 150 GLY C C 173.420 0.000 1 707 150 150 GLY CA C 42.893 0.008 1 708 150 150 GLY N N 108.317 0.023 1 709 151 151 VAL H H 8.412 0.002 1 710 151 151 VAL C C 175.817 0.000 1 711 151 151 VAL CA C 61.298 0.185 1 712 151 151 VAL CB C 30.529 0.040 1 713 151 151 VAL CG1 C 20.756 0.000 2 714 151 151 VAL CG2 C 20.756 0.000 2 715 151 151 VAL N N 119.299 0.028 1 716 152 152 MET H H 8.853 0.002 1 717 152 152 MET HE H 2.021 0.000 1 718 152 152 MET C C 175.779 0.000 1 719 152 152 MET CA C 56.920 0.010 1 720 152 152 MET CB C 33.460 0.033 1 721 152 152 MET CG C 31.514 0.000 1 722 152 152 MET CE C 18.024 0.000 1 723 152 152 MET N N 129.828 0.029 1 724 153 153 THR H H 8.430 0.004 1 725 153 153 THR C C 174.498 0.000 1 726 153 153 THR CA C 61.211 0.081 1 727 153 153 THR CB C 69.161 0.034 1 728 153 153 THR CG2 C 21.240 0.000 1 729 153 153 THR N N 116.721 0.035 1 730 154 154 SER H H 7.674 0.003 1 731 154 154 SER C C 173.641 0.000 1 732 154 154 SER CA C 55.767 0.064 1 733 154 154 SER CB C 62.376 0.102 1 734 154 154 SER N N 117.184 0.020 1 735 155 155 CYS H H 8.932 0.001 1 736 155 155 CYS C C 175.903 0.000 1 737 155 155 CYS CA C 54.657 0.007 1 738 155 155 CYS CB C 43.017 0.102 1 739 155 155 CYS N N 123.712 0.019 1 740 156 156 VAL H H 7.813 0.003 1 741 156 156 VAL C C 175.307 0.000 1 742 156 156 VAL CA C 65.151 0.012 1 743 156 156 VAL CB C 30.609 0.008 1 744 156 156 VAL CG1 C 21.154 0.000 2 745 156 156 VAL CG2 C 18.885 0.000 2 746 156 156 VAL N N 131.863 0.049 1 747 157 157 SER H H 9.028 0.002 1 748 157 157 SER C C 172.513 0.000 1 749 157 157 SER CA C 55.587 0.044 1 750 157 157 SER CB C 63.278 0.037 1 751 157 157 SER N N 126.070 0.036 1 752 158 158 GLU H H 9.540 0.002 1 753 158 158 GLU C C 176.346 0.000 1 754 158 158 GLU CA C 56.808 0.035 1 755 158 158 GLU CB C 31.823 0.063 1 756 158 158 GLU CG C 34.638 0.000 1 757 158 158 GLU N N 121.896 0.013 1 758 159 159 GLN H H 9.213 0.006 1 759 159 159 GLN HE21 H 7.575 0.005 2 760 159 159 GLN HE22 H 6.793 0.004 2 761 159 159 GLN C C 173.589 0.000 1 762 159 159 GLN CA C 54.442 0.047 1 763 159 159 GLN CB C 30.609 0.014 1 764 159 159 GLN CG C 32.693 0.068 1 765 159 159 GLN CD C 180.713 0.007 1 766 159 159 GLN N N 121.285 0.046 1 767 159 159 GLN NE2 N 111.976 0.259 1 768 160 160 LEU H H 8.452 0.004 1 769 160 160 LEU C C 177.864 0.000 1 770 160 160 LEU CA C 54.939 0.150 1 771 160 160 LEU CB C 42.231 0.028 1 772 160 160 LEU CG C 24.612 0.000 4 773 160 160 LEU CD1 C 24.612 0.000 4 774 160 160 LEU CD2 C 24.612 0.000 4 775 160 160 LEU N N 124.212 0.026 1 776 161 161 ASP H H 8.914 0.008 1 777 161 161 ASP C C 175.003 0.000 1 778 161 161 ASP CA C 53.138 0.106 1 779 161 161 ASP CB C 40.285 0.064 1 780 161 161 ASP N N 119.716 0.056 1 781 162 162 HIS H H 8.128 0.003 1 782 162 162 HIS C C 172.826 0.000 1 783 162 162 HIS CA C 54.600 0.009 1 784 162 162 HIS CB C 34.103 0.021 1 785 162 162 HIS N N 121.374 0.028 1 786 163 163 GLY H H 6.828 0.002 1 787 163 163 GLY CA C 43.967 0.000 1 788 163 163 GLY N N 110.751 0.022 1 789 167 167 VAL C C 178.073 0.000 1 790 167 167 VAL CA C 60.331 0.001 1 791 167 167 VAL CB C 32.270 0.015 1 792 168 168 GLY H H 8.345 0.004 1 793 168 168 GLY C C 173.636 0.000 1 794 168 168 GLY CA C 46.624 0.314 1 795 168 168 GLY N N 109.201 0.034 1 796 169 169 TYR H H 7.722 0.006 1 797 169 169 TYR CA C 56.051 0.000 1 798 169 169 TYR CB C 41.143 0.000 1 799 169 169 TYR N N 118.304 0.043 1 800 170 170 ASN HD21 H 6.890 0.002 2 801 170 170 ASN HD22 H 6.833 0.004 2 802 170 170 ASN C C 174.034 0.000 1 803 170 170 ASN CA C 52.303 0.039 1 804 170 170 ASN CB C 38.955 0.035 1 805 170 170 ASN CG C 176.345 0.003 1 806 170 170 ASN ND2 N 108.697 0.235 1 807 171 171 ASP H H 9.400 0.003 1 808 171 171 ASP C C 177.201 0.000 1 809 171 171 ASP CA C 54.687 0.039 1 810 171 171 ASP CB C 40.576 0.022 1 811 171 171 ASP N N 123.600 0.011 1 812 172 172 SER H H 8.176 0.004 1 813 172 172 SER C C 173.545 0.000 1 814 172 172 SER CA C 57.526 0.012 1 815 172 172 SER CB C 62.796 0.046 1 816 172 172 SER N N 116.396 0.024 1 817 173 173 ALA H H 6.397 0.003 1 818 173 173 ALA C C 175.792 0.000 1 819 173 173 ALA CA C 50.511 0.006 1 820 173 173 ALA CB C 20.175 0.123 1 821 173 173 ALA N N 123.003 0.027 1 822 174 174 ALA H H 8.504 0.001 1 823 174 174 ALA C C 179.196 0.000 1 824 174 174 ALA CA C 54.741 0.056 1 825 174 174 ALA CB C 17.211 0.053 1 826 174 174 ALA N N 122.218 0.036 1 827 175 175 VAL H H 7.309 0.003 1 828 175 175 VAL CA C 58.793 0.000 1 829 175 175 VAL CB C 32.340 0.000 1 830 175 175 VAL N N 114.270 0.028 1 831 176 176 PRO C C 175.220 0.000 1 832 176 176 PRO CA C 56.124 0.029 1 833 176 176 PRO CB C 29.428 0.051 1 834 176 176 PRO CD C 41.767 0.000 9 835 177 177 TYR H H 7.404 0.007 1 836 177 177 TYR C C 173.293 0.000 1 837 177 177 TYR CA C 56.940 0.012 1 838 177 177 TYR CB C 39.946 0.049 1 839 177 177 TYR N N 129.290 0.040 1 840 178 178 TRP H H 8.615 0.007 1 841 178 178 TRP C C 176.261 0.000 1 842 178 178 TRP CA C 58.071 0.034 1 843 178 178 TRP CB C 28.769 0.000 1 844 178 178 TRP N N 117.206 0.027 1 845 179 179 ILE H H 8.611 0.008 1 846 179 179 ILE C C 179.959 0.000 1 847 179 179 ILE CA C 61.006 0.088 1 848 179 179 ILE CB C 37.603 0.036 1 849 179 179 ILE N N 127.968 0.210 1 850 180 180 ILE H H 8.129 0.003 1 851 180 180 ILE CA C 63.968 0.000 1 852 180 180 ILE CB C 42.910 0.000 1 853 180 180 ILE N N 115.783 0.048 1 854 182 182 ASN C C 173.082 0.000 1 855 182 182 ASN CA C 48.864 0.039 1 856 182 182 ASN CB C 39.878 0.072 1 857 183 183 SER H H 7.413 0.001 1 858 183 183 SER CA C 55.870 0.000 1 859 183 183 SER CB C 60.996 0.000 1 860 183 183 SER N N 110.626 0.027 1 861 184 184 TRP C C 177.834 0.000 1 862 184 184 TRP CA C 52.229 0.068 1 863 184 184 TRP CB C 28.157 0.038 1 864 185 185 THR H H 7.654 0.010 1 865 185 185 THR C C 175.711 0.000 1 866 185 185 THR CA C 64.615 0.022 1 867 185 185 THR CB C 71.496 0.075 1 868 185 185 THR CG2 C 20.706 0.000 1 869 185 185 THR N N 108.900 0.036 1 870 186 186 THR H H 8.476 0.002 1 871 186 186 THR C C 174.770 0.000 1 872 186 186 THR CA C 62.792 0.056 1 873 186 186 THR CB C 68.532 0.027 1 874 186 186 THR CG2 C 22.320 0.000 1 875 186 186 THR N N 107.891 0.030 1 876 187 187 GLN H H 8.553 0.002 1 877 187 187 GLN HE21 H 7.492 0.001 2 878 187 187 GLN HE22 H 6.804 0.003 2 879 187 187 GLN C C 175.264 0.000 1 880 187 187 GLN CA C 55.864 0.014 1 881 187 187 GLN CB C 27.869 0.131 1 882 187 187 GLN CG C 33.992 0.062 1 883 187 187 GLN CD C 180.614 0.008 1 884 187 187 GLN N N 119.340 0.027 1 885 187 187 GLN NE2 N 112.182 0.182 1 886 188 188 TRP H H 6.964 0.002 1 887 188 188 TRP HE1 H 9.852 0.002 9 888 188 188 TRP C C 176.006 0.000 1 889 188 188 TRP CA C 56.803 0.144 1 890 188 188 TRP CB C 30.049 0.039 1 891 188 188 TRP CE2 C 140.141 0.000 9 892 188 188 TRP N N 119.889 0.025 1 893 188 188 TRP NE1 N 130.830 0.021 9 894 189 189 GLY H H 7.758 0.003 1 895 189 189 GLY C C 173.829 0.000 1 896 189 189 GLY CA C 46.559 0.036 1 897 189 189 GLY N N 113.726 0.038 1 898 190 190 GLU H H 9.485 0.011 1 899 190 190 GLU C C 176.895 0.000 1 900 190 190 GLU CA C 53.936 0.028 1 901 190 190 GLU CB C 25.923 0.035 1 902 190 190 GLU CG C 35.796 0.000 1 903 190 190 GLU N N 123.185 0.023 1 904 191 191 GLU H H 8.550 0.005 1 905 191 191 GLU C C 176.470 0.000 1 906 191 191 GLU CA C 56.716 0.198 1 907 191 191 GLU CB C 27.028 0.002 1 908 191 191 GLU CG C 35.913 0.000 1 909 191 191 GLU N N 121.335 0.047 1 910 192 192 GLY H H 8.335 0.007 1 911 192 192 GLY CA C 45.882 0.000 1 912 192 192 GLY N N 103.939 0.091 1 913 195 195 ARG HE H 8.868 0.002 1 914 195 195 ARG CG C 25.363 0.000 1 915 195 195 ARG CD C 41.942 0.000 1 916 195 195 ARG CZ C 159.999 0.000 1 917 195 195 ARG NE N 85.527 0.021 1 918 197 197 ALA C C 175.254 0.000 1 919 197 197 ALA CA C 52.133 0.038 1 920 197 197 ALA CB C 18.208 0.026 1 921 198 198 LYS H H 8.219 0.003 1 922 198 198 LYS C C 176.132 0.000 1 923 198 198 LYS CA C 54.876 0.039 1 924 198 198 LYS CB C 35.243 0.004 1 925 198 198 LYS N N 123.220 0.036 1 926 199 199 GLY H H 9.189 0.003 1 927 199 199 GLY C C 174.063 0.000 1 928 199 199 GLY CA C 45.211 0.036 1 929 199 199 GLY N N 115.282 0.020 1 930 200 200 SER H H 8.518 0.002 1 931 200 200 SER C C 173.745 0.000 1 932 200 200 SER CA C 55.945 0.054 1 933 200 200 SER CB C 61.677 0.008 1 934 200 200 SER N N 115.046 0.052 1 935 201 201 ASN H H 9.813 0.004 1 936 201 201 ASN C C 176.687 0.000 1 937 201 201 ASN CA C 52.271 0.020 1 938 201 201 ASN CB C 36.873 0.034 1 939 201 201 ASN N N 124.986 0.021 1 940 202 202 GLN H H 10.217 0.003 1 941 202 202 GLN C C 177.981 0.000 1 942 202 202 GLN CA C 56.701 0.051 1 943 202 202 GLN CB C 27.626 0.007 1 944 202 202 GLN CG C 33.550 0.000 1 945 202 202 GLN N N 121.936 0.022 1 946 203 203 CYS H H 8.665 0.003 1 947 203 203 CYS C C 175.039 0.000 1 948 203 203 CYS CA C 52.720 0.055 1 949 203 203 CYS CB C 35.876 0.056 1 950 203 203 CYS N N 113.113 0.027 1 951 204 204 LEU H H 8.179 0.004 1 952 204 204 LEU C C 176.247 0.000 1 953 204 204 LEU CA C 55.768 0.019 1 954 204 204 LEU CB C 37.023 0.039 1 955 204 204 LEU CD1 C 21.557 0.000 2 956 204 204 LEU CD2 C 21.557 0.000 2 957 204 204 LEU N N 111.247 0.034 1 958 205 205 VAL H H 6.614 0.002 1 959 205 205 VAL C C 174.944 0.000 1 960 205 205 VAL CA C 63.414 0.066 1 961 205 205 VAL CB C 31.071 0.058 1 962 205 205 VAL CG1 C 21.121 0.000 2 963 205 205 VAL CG2 C 20.254 0.000 2 964 205 205 VAL N N 114.370 0.019 1 965 206 206 LYS H H 8.094 0.008 1 966 206 206 LYS C C 177.219 0.000 1 967 206 206 LYS CA C 54.610 0.012 1 968 206 206 LYS CB C 33.513 0.018 1 969 206 206 LYS N N 117.919 0.028 1 970 207 207 GLU H H 7.908 0.005 1 971 207 207 GLU C C 177.574 0.000 1 972 207 207 GLU CA C 58.657 0.024 1 973 207 207 GLU CB C 29.345 0.045 1 974 207 207 GLU CG C 35.861 0.000 1 975 207 207 GLU N N 118.285 0.049 1 976 208 208 GLU H H 10.378 0.002 1 977 208 208 GLU C C 172.649 0.000 1 978 208 208 GLU CA C 55.337 0.039 1 979 208 208 GLU CB C 28.814 0.024 1 980 208 208 GLU CG C 33.951 0.000 1 981 208 208 GLU N N 126.198 0.038 1 982 209 209 ALA H H 8.972 0.005 1 983 209 209 ALA C C 177.862 0.000 1 984 209 209 ALA CA C 49.285 0.003 1 985 209 209 ALA CB C 20.623 0.005 1 986 209 209 ALA N N 128.441 0.046 1 987 210 210 SER H H 9.759 0.003 1 988 210 210 SER CA C 56.447 0.000 1 989 210 210 SER CB C 66.806 0.000 1 990 210 210 SER N N 116.951 0.040 1 991 212 212 ALA C C 176.452 0.000 1 992 212 212 ALA CA C 51.840 0.198 1 993 212 212 ALA CB C 19.800 0.139 1 994 213 213 VAL H H 7.839 0.004 1 995 213 213 VAL C C 174.908 0.000 1 996 213 213 VAL CA C 61.128 0.104 1 997 213 213 VAL CB C 33.025 0.061 1 998 213 213 VAL CG1 C 20.004 0.000 2 999 213 213 VAL CG2 C 19.273 0.000 2 1000 213 213 VAL N N 121.080 0.046 1 1001 214 214 VAL H H 8.943 0.002 1 1002 214 214 VAL C C 175.498 0.000 1 1003 214 214 VAL CA C 62.180 0.021 1 1004 214 214 VAL CB C 32.276 0.017 1 1005 214 214 VAL CG1 C 21.235 0.000 2 1006 214 214 VAL CG2 C 20.231 0.000 2 1007 214 214 VAL N N 125.029 0.052 1 1008 215 215 GLY H H 8.068 0.003 1 1009 215 215 GLY CA C 45.797 0.000 1 1010 215 215 GLY N N 117.636 0.030 1 stop_ save_